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2-ethyl-10,12-dimethyl-8-oxo-2,4,5,7,13-pentaazatricyclo[7.4.0.0³,?]trideca-1(13),3,5,9,11-pentaene-6-carboxylic acid

2-ethyl-10,12-dimethyl-8-oxo-2,4,5,7,13-pentaazatricyclo[7.4.0.0³,?]trideca-1(13),3,5,9,11-pentaene-6-carboxylic acid

CAS: 1018142-95-4

Formula: C13H13N5O3

SMILES: CCN1C2=NN=C(N2C(=O)C2=C(C)C=C(C)N=C12)C(O)=O

IUPAC: 2-ethyl-10,12-dimethyl-8-oxo-2,4,5,7,13-pentaazatricyclo[7.4.0.0³,?]trideca-1(13),3,5,9,11-pentaene-6-carboxylic acid

InChI: InChI=1S/C13H13N5O3/c1-4-17-9-8(6(2)5-7(3)14-9)11(19)18-10(12(20)21)15-16-13(17)18/h5H,4H2,1-3H3,(H,20,21)

Composition: C (54.35%), H (4.56%), N (24.38%), O (16.71%)

Molar Mass: 287.279

Atom Count: 34

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 287.101839299
Formal Charge 0
FSP3 0.31
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 1
InChIKey OIENYEARHOUJGJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 75.24
Topological Polar Surface Area 101.21
Polarizability 26.93
Ring Count 3
Rotatable Bond Count 2

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